# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = CaMg2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 1.275750740e+02 1.06 1.220300201e+02 1.08 1.167042576e+02 1.10 1.115897065e+02 1.12 1.066785643e+02 1.14 1.019632971e+02 1.16 9.743663172e+01 1.18 9.309154671e+01 1.20 8.892126496e+01 1.22 8.491924563e+01 1.24 8.107917669e+01 1.26 7.739496749e+01 1.28 7.386074165e+01 1.30 7.047083010e+01 1.32 6.721976433e+01 1.34 6.410226981e+01 1.36 6.111325966e+01 1.38 5.824782841e+01 1.40 5.550124607e+01 1.42 5.286895222e+01 1.44 5.034655044e+01 1.46 4.792980275e+01 1.48 4.561462437e+01 1.50 4.339707846e+01 1.52 4.127337125e+01 1.54 3.923984706e+01 1.56 3.729298369e+01 1.58 3.542938784e+01 1.60 3.364579070e+01 1.62 3.193904366e+01 1.64 3.030611419e+01 1.66 2.874408183e+01 1.68 2.725013431e+01 1.70 2.582156377e+01 1.72 2.445576315e+01 1.74 2.315022265e+01 1.76 2.190252635e+01 1.78 2.071034886e+01 1.80 1.957145220e+01 1.82 1.848368265e+01 1.84 1.744496782e+01 1.86 1.645331371e+01 1.88 1.550680196e+01 1.90 1.460358715e+01 1.92 1.374189418e+01 1.94 1.292001572e+01 1.96 1.213630983e+01 1.98 1.138919757e+01 2.00 1.067716074e+01 2.02 9.998739645e+00 2.04 9.352531028e+00 2.06 8.737185971e+00 2.08 8.151407936e+00 2.10 7.593950841e+00 2.12 7.063617221e+00 2.14 6.559256431e+00 2.16 6.079762936e+00 2.18 5.624074636e+00 2.20 5.191171268e+00 2.22 4.780072852e+00 2.24 4.389838197e+00 2.26 4.019563457e+00 2.28 3.668380739e+00 2.30 3.335456756e+00 2.32 3.019991535e+00 2.34 2.721217165e+00 2.36 2.438396587e+00 2.38 2.170822437e+00 2.40 1.917815917e+00 2.42 1.678725720e+00 2.44 1.452926979e+00 2.46 1.239820270e+00 2.48 1.038830633e+00 2.50 8.494066446e-01 2.52 6.710195129e-01 2.54 5.031622101e-01 2.56 3.453486360e-01 2.58 1.971128104e-01 2.60 5.800809714e-02 2.62 -7.239354608e-02 2.64 -1.945022878e-01 2.66 -3.087111189e-01 2.68 -4.153965211e-01 2.70 -5.149191128e-01 2.72 -6.076242690e-01 2.74 -6.938427206e-01 2.76 -7.738911289e-01 2.78 -8.480726416e-01 2.80 -9.166774256e-01 2.82 -9.799831817e-01 2.84 -1.038255639e+00 2.86 -1.091749032e+00 2.88 -1.140706556e+00 2.90 -1.185360816e+00 2.92 -1.225934240e+00 2.94 -1.262639497e+00 2.96 -1.295680721e+00 2.98 -1.325311428e+00 3.00 -1.351782823e+00 3.02 -1.374953909e+00 3.04 -1.395187020e+00 3.06 -1.412644006e+00 3.08 -1.427479412e+00 3.10 -1.439840776e+00 3.12 -1.449868922e+00 3.14 -1.457698228e+00 3.16 -1.463456904e+00 3.18 -1.467267236e+00 3.20 -1.469245841e+00 3.22 -1.469503901e+00 3.24 -1.468147386e+00 3.26 -1.465277280e+00 3.28 -1.460989785e+00 3.30 -1.455376525e+00 3.32 -1.448524739e+00 3.34 -1.440517469e+00 3.36 -1.431433736e+00 3.38 -1.421348715e+00 3.40 -1.410333899e+00 3.42 -1.398457254e+00 3.44 -1.385783378e+00 3.46 -1.372373639e+00 3.48 -1.358286324e+00 3.50 -1.343576767e+00 3.52 -1.328297479e+00 3.54 -1.312498278e+00 3.56 -1.296226401e+00 3.58 -1.279526621e+00 3.60 -1.262441358e+00 3.62 -1.245010959e+00 3.64 -1.227310328e+00 3.66 -1.209545797e+00 3.68 -1.191496231e+00 3.70 -1.173032197e+00 3.72 -1.154393280e+00 3.74 -1.135608158e+00 3.76 -1.116703882e+00 3.78 -1.097705958e+00 3.80 -1.078638414e+00 3.82 -1.059523871e+00 3.84 -1.040383610e+00 3.86 -1.021237635e+00 3.88 -1.002104733e+00 3.90 -9.830025346e-01 3.92 -9.639475665e-01 3.94 -9.449553080e-01 3.96 -9.260402409e-01 3.98 -9.072158986e-01 4.00 -8.884949131e-01 4.02 -8.698890599e-01 4.04 -8.514093010e-01 4.06 -8.330658259e-01 4.08 -8.148680910e-01 4.10 -7.968248571e-01 4.12 -7.789442254e-01 4.14 -7.612336717e-01 4.16 -7.437000795e-01 4.18 -7.263497708e-01 4.20 -7.091885366e-01 4.22 -6.922216651e-01 4.24 -6.754539692e-01 4.26 -6.588898122e-01 4.28 -6.425331328e-01 4.30 -6.263874688e-01 4.32 -6.104559795e-01 4.34 -5.947414672e-01 4.36 -5.792463977e-01 4.38 -5.639729195e-01 4.40 -5.489228825e-01 4.42 -5.340978557e-01 4.44 -5.194991435e-01 4.46 -5.051278019e-01 4.48 -4.909846531e-01 4.50 -4.770703004e-01 4.52 -4.633851410e-01 4.54 -4.499293793e-01 4.56 -4.367030386e-01 4.58 -4.237059727e-01 4.60 -4.109378765e-01 4.62 -3.983982963e-01 4.64 -3.860866393e-01 4.66 -3.740021826e-01 4.68 -3.621440815e-01 4.70 -3.505113775e-01 4.72 -3.391030057e-01 4.74 -3.279178019e-01 4.76 -3.169545085e-01 4.78 -3.062117815e-01 4.80 -2.956881951e-01 4.82 -2.853822476e-01 4.84 -2.752923661e-01 4.86 -2.654169109e-01 4.88 -2.557541796e-01 4.90 -2.463024113e-01 4.92 -2.370597897e-01 4.94 -2.280244469e-01 4.96 -2.191944657e-01 4.98 -2.105678831e-01 5.00 -2.021426923e-01 5.02 -1.939168456e-01 5.04 -1.858882558e-01 5.06 -1.780547987e-01 5.08 -1.704143149e-01 5.10 -1.629646112e-01 5.12 -1.556847999e-01 5.14 -1.473311067e-01 5.16 -1.330681820e-01 5.18 -1.180370712e-01 5.20 -1.194919039e-01 5.22 -1.150456062e-01 5.24 -1.107235926e-01 5.26 -1.065226209e-01 5.28 -1.024395327e-01 5.30 -9.847125244e-02 5.32 -9.461478790e-02 5.34 -9.086722916e-02 5.36 -8.722574774e-02 5.38 -8.368759541e-02 5.40 -8.025010272e-02 5.42 -7.691067738e-02 5.44 -7.366680245e-02 5.46 -7.051603436e-02 5.48 -6.745600091e-02 5.50 -6.448439909e-02 5.52 -6.159899289e-02 5.54 -5.879761108e-02 5.56 -5.607814496e-02 5.58 -5.343854609e-02 5.60 -5.087682411e-02 5.62 -4.839104450e-02 5.64 -4.597932648e-02 5.66 -4.363984093e-02 5.68 -4.137080832e-02 5.70 -3.917049683e-02 5.72 -3.703722043e-02 5.74 -3.496933717e-02 5.76 -3.296524737e-02 5.78 -3.102339212e-02 5.80 -2.914225168e-02 5.82 -2.732034404e-02 5.84 -2.555622356e-02 5.86 -2.384847968e-02 5.88 -2.219573569e-02 5.90 -2.059664757e-02 5.92 -1.906290637e-02 5.94 -1.779088608e-02 5.96 -1.693513324e-02 5.98 -1.327468492e-02 6.00 -9.091540801e-23